2-(chloromethyl)-2,3-dihydro-1-benzofuran

• ChemBase ID: 285235
• Molecular Formular: C9H9ClO
• Molecular Mass: 168.62016
• Monoisotopic Mass: 168.03419259
• SMILES: O1c2c(CC1CCl)cccc2
• Canonical SMILES: ClCC1Cc2c(O1)cccc2
• InChI: InChI=1S/C9H9ClO/c10-6-8-5-7-3-1-2-4-9(7)11-8/h1-4,8H,5-6H2
• InChIKey: SNLLWTRIHKNPQX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(chloromethyl)-2,3-dihydro-1-benzofuran
• IUPAC Traditional name: 2-(chloromethyl)-2,3-dihydro-1-benzofuran
• Synonyms: 2-(chloromethyl)-2,3-dihydro-1-benzofuran

Database IDs

• MDL Number: MFCD11646265
• PubChem SID: 180670766
• PubChem CID: 20222820

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.57972
• LogD (pH = 7.4): 2.57972
• Log P: 2.57972
• Molar Refractivity: 44.8443 cm^3
• Polarizability: 17.54017 Å^3
• Polar Surface Area: 9.23 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.778

Product Information

• Purity: 95%